2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 422459
• Molecular Formular: C20H37N5O
• Molecular Mass: 363.54068
• Monoisotopic Mass: 363.29981083
• SMILES: N1(C(CN(Cc2n(ccn2)CC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1nccn1CC
• InChI: InChI=1S/C20H37N5O/c1-4-23-11-8-21-20(23)16-22-12-13-25(19(15-22)7-14-26)18-5-9-24(10-6-18)17(2)3/h8,11,17-19,26H,4-7,9-10,12-16H2,1-3H3
• InChIKey: UQWHVOOKRDJJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4612207
• LogD (pH = 7.4): -1.7175514
• Log P: 0.5267565
• Molar Refractivity: 108.0243 cm^3
• Polarizability: 42.11107 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -0.71
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 5